B69
Summary
| Name: | (1R)-4-(4'-butyl[1,1'-biphenyl]-4-yl)-1-phosphonobutane-1-sulfonic acid |
| Formula: | C20 H27 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 426.464 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R)-4-(4'-butyl[1,1'-biphenyl]-4-yl)-1-phosphonobutane-1-sulfonic acid |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R})-4-[4-(4-butylphenyl)phenyl]-1-phosphono-butane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)C(CCCc1ccc(cc1)c1ccc(CCCC)cc1)S(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C20H27O6PS/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(27(21,22)23)28(24,25)26/h8-15,20H,2-7H2,1H3,(H2,21,22,23)(H,24,25,26)/t20-/m1/s1 |
| InChIKey | InChI | 1.06 | OREYYBVIEVJHEQ-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCc1ccc(cc1)c2ccc(CCC[C@H]([P](O)(O)=O)[S](O)(=O)=O)cc2 |
| SMILES | CACTVS | 3.385 | CCCCc1ccc(cc1)c2ccc(CCC[CH]([P](O)(O)=O)[S](O)(=O)=O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCCc1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCCc1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O)O)S(=O)(=O)O |
